N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C20H16ClN3O3 — CID 167985547

IUPACN-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)Nc2nc(-c3ccccc3Cl)co2)c2ccccc2C1=O
InChIInChI=1S/C20H16ClN3O3/c1-24-10-15(12-6-2-3-7-13(12)19(24)26)18(25)23-20-22-17(11-27-20)14-8-4-5-9-16(14)21/h2-9,11,15H,10H2,1H3,(H,22,23,25)
InChIKeySRMFTPURGXEDJR-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.80
Rot. Bonds3

About N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 167985547) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID167985547
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC NameN-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)Nc2nc(-c3ccccc3Cl)co2)c2ccccc2C1=O
InChIInChI=1S/C20H16ClN3O3/c1-24-10-15(12-6-2-3-7-13(12)19(24)26)18(25)23-20-22-17(11-27-20)14-8-4-5-9-16(14)21/h2-9,11,15H,10H2,1H3,(H,22,23,25)
InChIKeySRMFTPURGXEDJR-UHFFFAOYSA-N
XLogP3.80
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 167985547) is N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1CC(C(=O)Nc2nc(-c3ccccc3Cl)co2)c2ccccc2C1=O.
What is the InChIKey of N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SRMFTPURGXEDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-24-10-15(12-6-2-3-7-13(12)19(24)26)18(25)23-20-22-17(11-27-20)14-8-4-5-9-16(14)21/h2-9,11,15H,10H2,1H3,(H,22,23,25).
What are the key properties of N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 381.82 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 167985547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).